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Non-electrostatic components of short and strong hydrogen bonds induced by compression inside fullerenes
(Elsevier, 2010)
Hydrogen bond shortening and strengthening induced by confinement within fullerenes for a series of
hydrogen bonded bihalides were studied. Significant increase in the electron localizability at the hydrogen
bond region ...
An unusual two-dimensional hydrogen-bonding network in bis(2,9-dimethyl-1,10-phenanthrolin-1-ium) peroxodisulfate dihydrates
(BLACKWELL PUBLISHING, 2008-09)
The title compound, 2C(14)H(13)N(2)(+)center dot S2O82-center dot 2H(2)O, is a protonated amine salt which is formed from two rather uncommon ionic species, namely a peroxodisulfate (pds(2-)) anion, which lies across a ...
Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-kappa N-9)bis(4,4 '-oxydibenzoato-kappa O)cobalt(II) dihydrate
(International Union of Crystallography, 2018)
The title mononuclear Co-II complex, [Co(C5H7N6)(2)(C14H8O5)(2)(H2O)(2)]center dot 2H(2)O, has been synthesized and its crystal structure determined by X-ray diffraction. The complex crystallizes in the triclinic space ...
Estudio DFT y QTAIM de moléculas orgánicas (PAZ, CHR, TCNQ, PTZ, PMA y BINA) con posible aplicación en electrónica molecular
(Universidad Católica de Colombia. Departamento de Ciencias BásicasBogotá, 2020)
Se hicieron cálculos UB3LYP con las bases DGDZVP y 6-311G(d) para estudiar seis moléculas orgánicas (PAZ, CHR, TCNQ, PTZ, PMA y BINA). Se usó la teoría cuántica de átomos en moléculas (QTAIM) para describir los tipos de ...